[
  {
    "molid": "mol4140",
    "smiles": "Nc1cc(O)nc(N)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(O)nc(N)n1",
        "std_free_energy": -7.096224784851074,
        "relative_population": 0.9589962202279549
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(O)nc([NH3+])n1",
        "std_free_energy": 1.5590463876724243,
        "relative_population": 0.3401127179659181
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(O)nc(N)[nH+]1",
        "std_free_energy": 2.299226760864258,
        "relative_population": 0.1622432436161068
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1cc(O)[nH+]c(N)n1",
        "std_free_energy": 2.2128567695617676,
        "relative_population": 0.1768791452576058
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc(O)n1",
        "std_free_energy": 1.629279375076294,
        "relative_population": 0.31704512017760794
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([O-])nc(N)n1",
        "std_free_energy": 0.7420726418495178,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]